tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C30H32F2N6O4 — CID 122617171

About tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 122617171) has the molecular formula C30H32F2N6O4 and a molecular weight of 578.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 122617171
• Molecular Formula: C30H32F2N6O4
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.25
• IUPAC Name: tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)C(c3ccccc3OC(F)F)CC5)cn2)CC1
• InChI: InChI=1S/C30H32F2N6O4/c1-30(2,3)42-29(40)36-14-12-35(13-15-36)28-33-17-20(18-34-28)19-8-9-22-24(16-19)38-23(10-11-37(38)26(22)39)21-6-4-5-7-25(21)41-27(31)32/h4-9,16-18,23,27H,10-15H2,1-3H3
• InChIKey: ZYSOGQLURRHMHH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 94.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 122617171) is tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)C(c3ccccc3OC(F)F)CC5)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is ZYSOGQLURRHMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O4/c1-30(2,3)42-29(40)36-14-12-35(13-15-36)28-33-17-20(18-34-28)19-8-9-22-24(16-19)38-23(10-11-37(38)26(22)39)21-6-4-5-7-25(21)41-27(31)32/h4-9,16-18,23,27H,10-15H2,1-3H3.

What are the key properties of tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 578.62 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1-[2-(difluoromethoxy)phenyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-8-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122617171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).